Hydroprene_CONF319_octanol

Title:	Hydroprene_CONF319_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350831
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C17H30O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

49
Hydroprene_CONF319_octanol
O	5.200863	-2.772569	-0.381812
O	4.450792	-2.941017	1.717126
C	-1.976768	1.065844	-0.139240
C	-3.190682	1.508752	-0.957651
C	-3.900339	2.751805	-0.430181
C	-5.166322	3.063738	-1.221679
C	-5.960274	4.291760	-0.760787
C	-1.467902	-0.288357	-0.658131
C	-0.862754	2.105409	-0.148644
C	-6.487426	4.141571	0.662666
C	-5.168787	5.586589	-0.912313
C	-0.397629	-0.877276	0.194543
C	0.825559	-1.203014	-0.236266
C	1.886374	-1.777825	0.588333
C	1.586194	-2.005989	2.035556
C	3.054117	-2.055946	-0.031002
C	4.266260	-2.630874	0.560113
C	6.470674	-3.326965	-0.016719
C	6.445108	-4.837945	0.027536
H	-2.305638	0.921868	0.897944
H	-3.910337	0.682779	-0.986596
H	-2.881786	1.676454	-1.996536
H	-3.223251	3.609479	-0.464241
H	-4.146429	2.597246	0.625467
H	-4.899114	3.196444	-2.276159
H	-5.826955	2.190036	-1.189080
H	-6.830010	4.363116	-1.423929
H	-1.117369	-0.182756	-1.689697
H	-2.313181	-0.986107	-0.681881
H	-1.188309	3.056803	0.273424
H	0.000092	1.777593	0.433858
H	-0.515092	2.296853	-1.167645
H	-5.680587	4.132323	1.398635
H	-7.055137	3.216383	0.785560
H	-7.150868	4.968215	0.925141
H	-4.313968	5.625462	-0.233619
H	-4.787597	5.707713	-1.928744
H	-5.792044	6.455943	-0.692774
H	-0.665432	-1.035580	1.235882
H	1.071236	-1.032814	-1.281155
H	0.732449	-2.678107	2.141225
H	1.305041	-1.065720	2.513793
H	2.418384	-2.427825	2.584687
H	3.125463	-1.839526	-1.091090
H	6.811678	-2.908498	0.931827
H	7.153090	-2.982185	-0.792932
H	7.453393	-5.205232	0.224178
H	5.795515	-5.219271	0.814826
H	6.120070	-5.258043	-0.924897

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	C17	1.334460
O1	C18	1.432853
O2	C17	1.211990
C3	C8	1.536897
C3	H20	1.097559
C3	C4	1.529559
C3	C9	1.523749
C4	H22	1.096733
C4	H21	1.095889
C4	C5	1.525457
C5	H24	1.094916
C5	C6	1.525282
C5	H23	1.093258
C6	H25	1.095874
C6	H26	1.095835
C6	C7	1.533238
C7	H27	1.096034
C7	C11	1.525121
C7	C10	1.525341
C8	H28	1.094602
C8	H29	1.096319
C8	C12	1.489753
C9	H32	1.093564
C9	H31	1.091456
C9	H30	1.090540
C10	H33	1.092120
C10	H35	1.091966
C10	H34	1.092415
C11	H38	1.091981
C11	H37	1.092295
C11	H36	1.092178
C12	H39	1.086814
C12	C13	1.337120
C13	H40	1.086793
C13	C14	1.461403
C14	C16	1.350759
C14	C15	1.495534
C15	H42	1.091725
C15	H43	1.082604
C15	H41	1.091691
C16	H44	1.084304
C16	C17	1.466032
C18	H46	1.089528
C18	C19	1.511844
C18	H45	1.091393
C19	H49	1.090532
C19	H47	1.090966
C19	H48	1.089590

Solvation input


CPCM Dielectric	-0.01640283Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
O	1.6280
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-816.42859229	Eh
Nuclear Repulsion	1346.42296737	Eh
Electronic Energy	-2162.85155966	Eh
One Electron Energy	-3778.15718359	Eh
Two Electron Energy	1615.30562393	Eh
Potential Energy	-1628.87005366	Eh
Kinetic Energy	812.44146137	Eh
Virial Ratio	2.00490759
Dispersion correction	-0.018769821	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-30.55196	29.72217	-0.82979
y	22.25147	-21.85071	0.40077
z	-2.92897	2.18444	-0.74453
μ [Debye]			3.01124

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.42859229	Eh
Final Single Point Energy	-816.44736211
CPCM Dielectric	-0.01640283	Eh
Nuclear Repulsion	1346.42296737	Eh
Dispersion correction	-0.018769821	Eh

Report data

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